59469338
  -OEChem-05042410272D

 52 43  0     0  0  0  0  0  0999 V2000
    3.5597    2.4332    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
   11.9257   -2.3969    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
    4.0597    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597   -1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -2.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    3.2992    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0912    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0596    1.5672    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   12.7918   -1.8969    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   12.2678   -3.3366    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   11.0597   -2.8969    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.4771   -0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -0.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    1.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771   -1.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -1.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    0.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1423   -0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521   -0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597   -1.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    3.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    3.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    3.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3287   -1.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818   -1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798   -3.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8504   -3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852   -3.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -3.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597   -3.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  CHG  8   1   3   2   3  15  -1  16  -1  17  -1  18  -1  19  -1  20  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59469338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBwOAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbanide;octanedioic acid;titanium(3+)

> <PUBCHEM_IUPAC_CAS_NAME>
carbanide;octanedioic acid;titanium(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbanide;octanedioic acid;titanium(3+)

> <PUBCHEM_IUPAC_NAME>
carbanide;octanedioic acid;titanium(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbanide;octanedioic acid;titanium(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbanide;suberic acid;titanium(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O4.6CH3.2Ti/c9-7(10)5-3-1-2-4-6-8(11)12;;;;;;;;/h1-6H2,(H,9,10)(H,11,12);6*1H3;;/q;6*-1;2*+3

> <PUBCHEM_IUPAC_INCHIKEY>
BCIYWNRNUGKHAV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
360.125941

> <PUBCHEM_MOLECULAR_FORMULA>
C14H32O4Ti2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(=O)O.[Ti+3].[Ti+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(=O)O.[Ti+3].[Ti+3]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.125941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
9

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  15  6
1  16  6
1  17  6
1  3  6
2  18  6
2  19  6
2  20  6
2  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$